index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
8,434 | 2.79748 | 2.12178 | 1.79701 | 2.1383 | 67.32 | -0.2268 | 0.0695 | 0.2963 | 848.7278 | 0.151237 | -384.901189 | -384.892936 | -384.891992 | -384.93292 | 32.059 | CC1(C)OC2CC12O | CC1(C)OC2CC21O | false | CC1(C)CC2CC21C | C1OC2CC12 | 114.144 | 28.5188 | 0.2986 | 2 | 1 |
96,176 | 2.269 | 1.71819 | 1.1313 | 1.2666 | 85.32 | -0.2382 | 0.0818 | 0.3201 | 1,167.2877 | 0.208059 | -388.295734 | -388.287452 | -388.286508 | -388.328151 | 33.477 | CC1CCOC2CCC12 | CC1CCOC2CCC12 | true | CC1CCCC2CCC12 | C1COC2CCC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
103,093 | 2.144 | 1.21637 | 1.17099 | 1.0682 | 89.79 | -0.2188 | 0.0367 | 0.2555 | 1,274.3153 | 0.190649 | -367.156939 | -367.146241 | -367.145296 | -367.191985 | 39.864 | CCC1(C)C(C#C)N1C | C#CC1N(C)C1(C)CC | false | CCC1C(C)C1(C)CC | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
111,757 | 2.39548 | 1.2263 | 0.95905 | 1.179 | 78.6 | -0.2326 | 0.0675 | 0.3001 | 1,323.3115 | 0.181399 | -424.179223 | -424.169654 | -424.16871 | -424.214117 | 35.298 | CCC1C2COC12CO | CCC1C2COC12CO | true | CCC1C2CCC12CC | C1OC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
19,400 | 3.07245 | 2.13821 | 1.61539 | 1.7846 | 71.44 | -0.248 | 0.0922 | 0.3402 | 865.174 | 0.153227 | -347.749538 | -347.742163 | -347.741219 | -347.780801 | 28.885 | CC1C2OC2C11CC1 | CC1C2OC2C12CC2 | false | CC1C2CC2C12CC2 | C1CC12CC1OC12 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
1,098 | 4.31774 | 1.54329 | 1.53705 | 0.3832 | 64.38 | -0.254 | 0.0761 | 0.3301 | 932.5617 | 0.168052 | -348.050463 | -348.041129 | -348.040185 | -348.083789 | 33.192 | COCC(C)(C)O | COCC(C)(C)O | true | CCCC(C)(C)C | 104.149 | 28.1738 | 0.4037 | 2 | 1 | |
86,755 | 2.80883 | 1.14818 | 0.93197 | 4.4173 | 85.8 | -0.2531 | 0.0046 | 0.2577 | 1,320.5507 | 0.171155 | -366.055754 | -366.046552 | -366.045608 | -366.089857 | 34.28 | CC1CC(C=C1C)C#N | CC1=CC(C#N)CC1C | false | CCC1CC(C)C(C)C1 | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
68,328 | 3.11219 | 1.12809 | 0.98617 | 2.9672 | 80.86 | -0.2281 | -0.0206 | 0.2076 | 1,262.9738 | 0.168976 | -403.083755 | -403.074863 | -403.073919 | -403.118022 | 33.355 | CC12CC(C1)N2CC=O | CC12CC(C1)N2CC=O | true | CCCC1C2CC1(C)C2 | C1C2CC1N2 | 125.171 | 34.197 | 0.422 | 2 | 0 |
110,436 | 3.60157 | 1.25303 | 1.05521 | 5.4649 | 68.15 | -0.2478 | 0.0023 | 0.2501 | 1,114.1258 | 0.124167 | -437.82922 | -437.821594 | -437.82065 | -437.861639 | 28.751 | OCC1C2C3C1C(=O)N23 | O=C1C2C(CO)C3C2N13 | false | CCC1C2C(C)C3C1C23 | O=C1C2CC3C2N13 | 125.127 | 28.4878 | -1.1823 | 2 | 1 |
92,070 | 2.70075 | 1.62678 | 1.14655 | 3.9059 | 72.59 | -0.24 | 0.0303 | 0.2703 | 1,075.0242 | 0.148778 | -439.109907 | -439.101751 | -439.100806 | -439.142938 | 30.292 | CN1CC2OC2CC1=O | CN1CC2OC2CC1=O | true | CC1CC2CC2CC1C | O=C1CC2OC2CN1 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
86,692 | 2.21175 | 1.49436 | 1.03942 | 4.2599 | 69.35 | -0.2654 | -0.0532 | 0.2122 | 1,147.4989 | 0.121996 | -437.885452 | -437.876415 | -437.875471 | -437.92054 | 31.294 | CC1OC(C=O)C1C#N | CC1OC(C=O)C1C#N | true | CCC1CC(C)C1CC | C1COC1 | 125.127 | 29.502 | 0.11238 | 3 | 0 |
92,943 | 2.30595 | 1.52904 | 1.30185 | 4.2754 | 72.44 | -0.2733 | -0.0055 | 0.2678 | 1,057.4935 | 0.135772 | -418.040085 | -418.031442 | -418.030498 | -418.073605 | 31.847 | CC1OC=NC1(C)C#N | CC1OC=NC1(C)C#N | true | CCC1(C)CCCC1C | C1=NCCO1 | 124.143 | 33.057 | 0.71568 | 3 | 0 |
42,991 | 2.91711 | 1.71129 | 1.27303 | 4.6826 | 68.52 | -0.2512 | -0.0298 | 0.2214 | 977.8696 | 0.124807 | -437.863362 | -437.8561 | -437.855156 | -437.895422 | 27.923 | O=C1N2CC2CC11CO1 | O=C1N2CC2CC12CO2 | false | CC1C2CC2CC12CC2 | O=C1N2CC2CC12CO2 | 125.127 | 28.801 | -0.6301 | 2 | 0 |
128,384 | 2.77897 | 1.26905 | 0.88293 | 5.1277 | 72.74 | -0.2199 | -0.0091 | 0.2108 | 1,298.789 | 0.136455 | -451.276537 | -451.267544 | -451.2666 | -451.310542 | 32.133 | CNC1=NON=C1NC | CNc1nonc1NC | false | CCC1CCCC1CC | c1cnon1 | 128.135 | 33.3914 | 0.153 | 5 | 2 |
130,139 | 3.27355 | 1.46143 | 1.01114 | 2.0077 | 69.66 | -0.2145 | -0.0378 | 0.1766 | 1,077.8779 | 0.104071 | -466.236846 | -466.229211 | -466.228266 | -466.268858 | 29.486 | NC1=NNC(=O)NC1=N | N=c1[nH]c(=O)[nH]nc1N | false | CC1CCC(C)C(C)C1 | N=c1cn[nH]c(=O)[nH]1 | 127.107 | 29.4755 | -1.84033 | 4 | 4 |
75,335 | 2.67827 | 1.70831 | 1.1273 | 3.8756 | 78.94 | -0.2418 | -0.034 | 0.2078 | 1,086.654 | 0.148671 | -401.96747 | -401.959414 | -401.95847 | -402.000156 | 30.585 | CC1=CCC2CN2C1=O | CC1=CCC2CN2C1=O | true | CC1CCC2CC2C1C | O=C1C=CCC2CN12 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
52,153 | 4.54022 | 0.81368 | 0.79304 | 3.9342 | 69.96 | -0.2513 | 0.0024 | 0.2537 | 1,435.786 | 0.135012 | -458.899931 | -458.891828 | -458.890884 | -458.934419 | 29.232 | O=COCC1C2CC1O2 | O=COCC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
58,772 | 3.01386 | 1.27635 | 1.23255 | 1.5421 | 77.26 | -0.245 | 0.0684 | 0.3135 | 1,143.6301 | 0.182853 | -424.210584 | -424.201936 | -424.200992 | -424.243752 | 33.953 | CC(O)C12CC(CC1)O2 | CC(O)C12CCC(C1)O2 | false | CC(C)C12CCC(C1)C2 | C1CC2CC1O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
64,744 | 3.01387 | 1.1182 | 1.05392 | 2.0458 | 73.24 | -0.2553 | -0.044 | 0.2113 | 1,191.064 | 0.134299 | -418.017739 | -418.008571 | -418.007626 | -418.052161 | 32.892 | CC1(CC#N)NCC1=O | CC1(CC#N)NCC1=O | true | CCCC1(C)CCC1C | O=C1CNC1 | 124.143 | 31.6447 | -0.16892 | 3 | 1 |
11,328 | 4.80359 | 1.53523 | 1.18059 | 3.0296 | 57.75 | -0.2799 | -0.0124 | 0.2675 | 952.7734 | 0.095533 | -435.791829 | -435.784598 | -435.783654 | -435.824 | 24.835 | CN=C1COC(=O)O1 | CN=C1COC(=O)O1 | true | CCC1CCC(C)C1 | N=C1COC(=O)O1 | 115.088 | 25.792 | 0.1815 | 4 | 0 |
3,025 | 15.14071 | 1.04619 | 1.04002 | 1.1151 | 74.59 | -0.235 | -0.0246 | 0.2103 | 1,073.5113 | 0.089455 | -286.154755 | -286.147821 | -286.146877 | -286.185722 | 24.778 | C#CC#CC1CN1 | C#CC#CC1CN1 | true | CCCCC1CC1 | C1CN1 | 91.113 | 28.3997 | -0.4052 | 1 | 1 |
109,349 | 3.03692 | 1.26233 | 0.95873 | 2.4123 | 77.81 | -0.2258 | 0.0214 | 0.2472 | 1,230.092 | 0.159542 | -423.003405 | -422.994903 | -422.993959 | -423.036746 | 32.077 | OCC1=CCOC2CC12 | OCC1=CCOC2CC12 | true | CCC1CCCC2CC12 | C1=CC2CC2OC1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
113,998 | 4.26794 | 0.57616 | 0.54071 | 2.9084 | 88.29 | -0.2463 | -0.0185 | 0.2278 | 2,085.2498 | 0.203575 | -388.294582 | -388.28392 | -388.282976 | -388.331961 | 37.672 | CCC1CC1CCC=O | CCC1CC1CCC=O | true | CCCCC1CC1CC | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
117,730 | 2.18056 | 1.05879 | 0.94091 | 2.1666 | 85.88 | -0.2501 | -0.0312 | 0.2189 | 1,419.3292 | 0.17811 | -387.073409 | -387.062415 | -387.061471 | -387.109573 | 39.479 | CCCC(C)(C=O)C#C | C#CC(C)(C=O)CCC | false | CCCC(C)(CC)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
37,074 | 3.19508 | 1.61967 | 1.31901 | 1.8003 | 80.76 | -0.2525 | 0.086 | 0.3385 | 1,043.6564 | 0.185739 | -387.11434 | -387.107007 | -387.106063 | -387.145591 | 30.6 | C1CC23CCCC2(C1)O3 | C1CC23CCCC2(C1)O3 | true | C1CC23CCCC2(C1)C3 | C1CC23CCCC2(C1)O3 | 124.183 | 34.249 | 1.862 | 1 | 0 |
131,631 | 2.24392 | 1.7309 | 0.99319 | 3.0719 | 69.45 | -0.2579 | -0.0518 | 0.2061 | 1,090.8026 | 0.087034 | -452.681602 | -452.673382 | -452.672438 | -452.714984 | 29.508 | OCC1=C(N=NO1)C#C | C#Cc1nnoc1CO | false | CCC1CCCC1CC | c1conn1 | 124.099 | 28.1558 | -0.4568 | 4 | 1 |
5,472 | 3.2821 | 1.93667 | 1.22723 | 2.768 | 73.27 | -0.2253 | -0.0403 | 0.185 | 939.6066 | 0.11985 | -362.727879 | -362.720343 | -362.719399 | -362.760822 | 26.991 | CC1=C(NC=C1)C=O | Cc1cc[nH]c1C=O | false | CCC1CCCC1C | c1cc[nH]c1 | 109.128 | 30.9172 | 1.13562 | 1 | 1 |
121,558 | 4.66124 | 0.44934 | 0.42187 | 1.8986 | 83.41 | -0.2482 | -0.0286 | 0.2196 | 2,516.9332 | 0.155366 | -422.996517 | -422.985556 | -422.984612 | -423.035824 | 35.967 | COCCC#CCC=O | COCCC#CCC=O | true | CCCCCCCCC | 126.155 | 34.95 | 0.6153 | 2 | 0 | |
97,020 | 2.58078 | 1.35501 | 0.9466 | 2.5723 | 84.88 | -0.2382 | 0.0134 | 0.2516 | 1,286.675 | 0.170178 | -403.16935 | -403.159938 | -403.158994 | -403.204767 | 34.062 | CN=C1CC=CC(C)O1 | CN=C1CC=CC(C)O1 | true | CCC1CCCC(C)C1 | N=C1CC=CCO1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
4,775 | 5.49472 | 1.20267 | 1.06609 | 1.9 | 71.86 | -0.1797 | 0.0481 | 0.2278 | 1,123.8479 | 0.142518 | -363.90002 | -363.891654 | -363.89071 | -363.933199 | 30.78 | CCC1=CC(O)=CN1 | CCc1cc(O)c[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 111.144 | 31.8355 | 1.2827 | 1 | 2 |
61,114 | 2.11722 | 1.31514 | 1.04295 | 2.8684 | 74.96 | -0.2753 | -0.0567 | 0.2186 | 1,195.4319 | 0.120235 | -400.736273 | -400.726366 | -400.725422 | -400.771437 | 34.785 | CC(CC#C)(C=O)C#N | C#CCC(C)(C#N)C=O | false | CCCC(C)(CC)CC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
89,905 | 5.13188 | 0.86587 | 0.82431 | 3.254 | 82.19 | -0.2554 | 0.0233 | 0.2787 | 1,455.6381 | 0.170114 | -403.117179 | -403.108147 | -403.107203 | -403.151407 | 33.702 | CC1CC2(CC12)OC=N | CC1CC2(OC=N)CC12 | false | CCCC12CC(C)C1C2 | C1CC2CC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
37,749 | 3.44915 | 1.92868 | 1.49824 | 1.9035 | 70.63 | -0.236 | 0.0684 | 0.3044 | 873.4985 | 0.137774 | -421.71783 | -421.71166 | -421.710716 | -421.748056 | 25.994 | C1OCC23OC4C2C1C34 | C1OCC23OC4C2C1C43 | false | C1CC2C3C4CC3(C1)C24 | C1OCC23OC4C2C1C43 | 124.139 | 28.893 | 0.03 | 2 | 0 |
104,534 | 2.50319 | 1.30581 | 1.09462 | 2.9692 | 76.69 | -0.2385 | 0.0458 | 0.2843 | 1,188.9626 | 0.157015 | -422.966705 | -422.957139 | -422.956195 | -423.001844 | 35.001 | OCC1(CC#C)CCO1 | C#CCC1(CO)CCO1 | false | CCCC1(CC)CCC1 | C1COC1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
30,437 | 3.80582 | 1.17329 | 0.90189 | 1.4155 | 78.8 | -0.2053 | -0.027 | 0.1783 | 1,242.6713 | 0.126498 | -434.122886 | -434.114898 | -434.113953 | -434.155604 | 29.846 | CN=C1NC(O)=NC=C1 | CN=c1ccnc(O)[nH]1 | false | CCC1CCCC(C)C1 | N=c1ccnc[nH]1 | 125.131 | 31.7395 | -0.3542 | 3 | 2 |
126,581 | 5.53571 | 0.66794 | 0.63666 | 4.2616 | 78.99 | -0.2672 | -0.0334 | 0.2337 | 1,780.6171 | 0.15865 | -419.201152 | -419.19204 | -419.191096 | -419.23641 | 32.33 | CCCCC1=CN=NO1 | CCCCc1cnno1 | false | CCCCC1CCCC1 | c1conn1 | 126.159 | 32.91 | 1.4122 | 3 | 0 |
84,025 | 2.49956 | 1.32518 | 1.07018 | 0.0182 | 92.29 | -0.2509 | 0.0823 | 0.3332 | 1,284.2511 | 0.232033 | -352.367383 | -352.35853 | -352.357586 | -352.400367 | 35.77 | CC1C2CCCCCC12 | CC1C2CCCCCC12 | true | CC1C2CCCCCC12 | C1CCC2CC2CC1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
122,729 | 9.50881 | 0.41272 | 0.39949 | 1.9514 | 96.18 | -0.241 | -0.0095 | 0.2315 | 2,630.5453 | 0.155742 | -385.828272 | -385.817486 | -385.816542 | -385.865499 | 37.018 | COCCCC#CC#C | C#CC#CCCCOC | false | CCCCCCCCC | 122.167 | 37.719 | 1.0496 | 1 | 0 | |
60,262 | 3.68335 | 0.91541 | 0.78038 | 1.5247 | 88.43 | -0.2304 | 0.0175 | 0.2479 | 1,544.7958 | 0.204825 | -388.302982 | -388.293123 | -388.292179 | -388.338588 | 36.446 | CC(C)CC1OCC=C1 | CC(C)CC1C=CCO1 | false | CC(C)CC1CCCC1 | C1=CCOC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
69,727 | 3.69989 | 1.62227 | 1.42073 | 1.8514 | 73.94 | -0.2273 | 0.0728 | 0.3001 | 949.5331 | 0.148539 | -401.851413 | -401.84463 | -401.843685 | -401.882179 | 28.313 | CC12CN1C1C3OC1C23 | CC12CN1C1C3OC1C32 | false | CC12CC1C1C3CC1C32 | C1C2C3C4OC3C4N12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
36,800 | 8.39316 | 0.4841 | 0.47568 | 3.2433 | 81.71 | -0.2452 | 0.0334 | 0.2786 | 2,232.6681 | 0.171565 | -399.301842 | -399.292037 | -399.291092 | -399.338102 | 34.315 | N#CCCNCC1CN1 | N#CCCNCC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 125.175 | 34.8904 | -0.53852 | 3 | 2 |
74,226 | 2.24954 | 1.58875 | 1.00808 | 4.7711 | 78.68 | -0.2195 | -0.0258 | 0.1937 | 1,166.9664 | 0.149144 | -439.10736 | -439.099061 | -439.098117 | -439.140257 | 31.917 | NC1=CC(=O)CCOC1 | NC1=CC(=O)CCOC1 | true | CC1CCCCC(C)C1 | O=C1C=CCOCC1 | 127.143 | 32.7134 | -0.1816 | 3 | 1 |
60,738 | 3.95973 | 0.98345 | 0.82896 | 4.2504 | 72.12 | -0.2538 | -0.0257 | 0.228 | 1,340.134 | 0.135143 | -455.14337 | -455.13424 | -455.133296 | -455.178162 | 31.982 | CN(C=O)C(=N)C1CO1 | CN(C=O)C(=N)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 128.131 | 31.2937 | -0.54933 | 3 | 1 |
35,006 | 2.82058 | 1.33363 | 1.08828 | 5.0817 | 78.65 | -0.238 | 0.004 | 0.2419 | 1,109.5756 | 0.112406 | -379.597989 | -379.589945 | -379.589001 | -379.630611 | 30.347 | C#CC12CNC1C2C#N | C#CC12CNC1C2C#N | true | CCC1C2CCC12CC | C1NC2CC12 | 118.139 | 32.1597 | -0.26882 | 2 | 1 |
104,185 | 2.30022 | 1.23697 | 1.20381 | 1.349 | 88.18 | -0.2611 | 0.0713 | 0.3324 | 1,264.8831 | 0.226948 | -389.485633 | -389.475034 | -389.47409 | -389.51995 | 41.329 | CC1(C)CCC1(C)CO | CC1(C)CCC1(C)CO | true | CCC1(C)CCC1(C)C | C1CCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
99,813 | 1.79634 | 1.48867 | 1.27024 | 3.7174 | 80.53 | -0.2447 | 0.0283 | 0.273 | 1,178.0995 | 0.167105 | -403.15281 | -403.14174 | -403.140795 | -403.18903 | 40.081 | CCC(C)(C#C)C(N)=O | C#CC(C)(CC)C(N)=O | false | CCC(C)(CC)C(C)C | 125.171 | 36.4254 | 0.5212 | 1 | 1 | |
91,952 | 2.27848 | 1.71638 | 1.31422 | 1.5012 | 84.94 | -0.2211 | 0.0779 | 0.299 | 1,093.2143 | 0.195751 | -367.181578 | -367.173297 | -367.172353 | -367.214044 | 33.424 | CC1CN2CC2C11CC1 | CC1CN2CC2C12CC2 | false | CC1CC2CC2C12CC2 | C1CC2(CC2)C2CN12 | 123.199 | 36.192 | 1.1005 | 1 | 0 |
45,767 | 3.22585 | 1.11542 | 0.8629 | 2.3377 | 80 | -0.2451 | -0.025 | 0.2201 | 1,301.4894 | 0.13451 | -384.687492 | -384.678918 | -384.677974 | -384.721435 | 31.846 | O=C1CC=CC1CC#C | C#CCC1C=CCC1=O | false | CCCC1CCCC1C | O=C1CC=CC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
83,638 | 2.14854 | 1.62869 | 1.35346 | 1.6939 | 84.55 | -0.2367 | 0.0758 | 0.3125 | 1,125.8659 | 0.205103 | -388.265882 | -388.256594 | -388.25565 | -388.299389 | 36.277 | CC1C2COC2C1(C)C | CC1C2COC2C1(C)C | true | CC1C2CCC2C1(C)C | C1CC2OCC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
70,354 | 2.68059 | 1.66105 | 1.35231 | 1.7739 | 80.76 | -0.2409 | 0.0734 | 0.3143 | 1,050.6538 | 0.184405 | -387.075195 | -387.067373 | -387.066429 | -387.107252 | 31.456 | CC12CC1CC1COC21 | CC12CC1CC1COC12 | false | CC12CC1CC1CCC12 | C1OC2C1CC1CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
79,035 | 4.79312 | 1.3518 | 1.29897 | 1.0937 | 74.46 | -0.2302 | 0.0787 | 0.3089 | 1,000.408 | 0.150152 | -401.863402 | -401.856867 | -401.855923 | -401.89391 | 27.713 | OC1C2C3C4CN4C2C13 | OC1C2C3C1C2N1CC31 | false | CC1C2C3C4CC4C2C13 | C1C2C3C1C2N1CC31 | 123.155 | 30.7588 | -0.7105 | 2 | 1 |
117,888 | 3.56628 | 0.53616 | 0.4924 | 1.2181 | 92.91 | -0.2394 | 0.0366 | 0.276 | 2,311.5963 | 0.202778 | -388.264315 | -388.252453 | -388.251508 | -388.304252 | 40.819 | CCCC(C)C#CCO | CCCC(C)C#CCO | true | CCCCC(C)CCC | 126.199 | 38.9338 | 1.4183 | 1 | 1 | |
15,524 | 3.0104 | 1.82786 | 1.16194 | 3.8197 | 71.08 | -0.2438 | -0.0604 | 0.1834 | 994.4554 | 0.129349 | -383.761806 | -383.753708 | -383.752764 | -383.794802 | 28.111 | CC1=C(COC1)C=O | CC1=C(C=O)COC1 | false | CCC1CCCC1C | C1=CCOC1 | 112.128 | 29.583 | 0.532 | 2 | 0 |
23,460 | 3.323 | 1.33798 | 1.04703 | 1.3491 | 80.94 | -0.2196 | -0.0349 | 0.1847 | 1,129.6569 | 0.137377 | -417.950192 | -417.942606 | -417.941661 | -417.98217 | 29.848 | ON=C1C=CCN2CC12 | ON=C1C=CCN2CC12 | true | CCC1CCCC2CC12 | N=C1C=CCN2CC12 | 124.143 | 33.7225 | 0.0706 | 3 | 1 |
10,044 | 3.26009 | 1.36195 | 1.0058 | 2.9014 | 67.83 | -0.2761 | 0.0081 | 0.2841 | 1,119.3498 | 0.115959 | -362.625466 | -362.616459 | -362.615515 | -362.659519 | 30.979 | COC(CC#C)C#N | C#CCC(C#N)OC | false | CCCC(CC)CC | 109.128 | 29.86 | 0.54828 | 2 | 0 | |
88,473 | 2.64119 | 1.33475 | 1.2236 | 2.0319 | 81.98 | -0.2148 | 0.0761 | 0.2909 | 1,172.4582 | 0.193245 | -404.299666 | -404.290261 | -404.289317 | -404.333677 | 35.609 | CN1CC1C1(C)CCO1 | CN1CC1C1(C)CCO1 | true | CC1CC1C1(C)CCC1 | C1CC(C2CN2)O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
116,976 | 4.3197 | 0.4884 | 0.46349 | 4.3881 | 83.26 | -0.2649 | 0.0025 | 0.2675 | 2,372.4221 | 0.156351 | -423.023656 | -423.012931 | -423.011987 | -423.063109 | 35.633 | CCCC#CCOC=O | CCCC#CCOC=O | true | CCCCCCCCC | 126.155 | 34.7 | 0.9629 | 2 | 0 | |
85,100 | 2.00481 | 1.61767 | 1.22744 | 2.6809 | 72.45 | -0.2425 | 0.0046 | 0.2471 | 1,087.8977 | 0.121282 | -437.866932 | -437.857427 | -437.856483 | -437.901115 | 34.487 | CC1NC(=O)C1(O)C#C | C#CC1(O)C(=O)NC1C | false | CCC1(C)C(C)CC1C | O=C1CCN1 | 125.127 | 31.3875 | -1.131 | 2 | 2 |
106,249 | 2.69793 | 1.28488 | 1.07667 | 3.622 | 73.01 | -0.2453 | 0.0078 | 0.2531 | 1,184.1224 | 0.146653 | -439.079877 | -439.070993 | -439.070048 | -439.113517 | 33.221 | CCC12NC(=O)C1C2O | CCC12NC(=O)C1C2O | true | CCC12CC(C)C1C2C | O=C1NC2CC12 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
90,184 | 4.02427 | 1.49781 | 1.34994 | 2.0769 | 82.35 | -0.22 | 0.0812 | 0.3011 | 1,016.5429 | 0.173021 | -365.907072 | -365.900137 | -365.899193 | -365.938038 | 29.161 | CC1CC23CN4C2C1C34 | CC1CC23CN4C2C1C43 | false | CC1CC23CC4C2C1C43 | C1CC23CN4C2C1C43 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
98,768 | 3.87689 | 1.03495 | 1.01742 | 1.6889 | 75.79 | -0.2495 | 0.0147 | 0.2642 | 1,270.9782 | 0.159179 | -423.02888 | -423.020116 | -423.019172 | -423.063415 | 31.876 | COC(=O)C1CC2CC12 | COC(=O)C1CC2CC21 | false | CCC(C)C1CC2CC21 | C1CC2CC12 | 126.155 | 31.72 | 0.8154 | 2 | 0 |
95,459 | 2.80032 | 1.17133 | 0.93721 | 4.0063 | 85.18 | -0.2495 | 0.0041 | 0.2536 | 1,299.5695 | 0.171606 | -366.051134 | -366.042094 | -366.04115 | -366.085381 | 33.519 | CC1CCC=C1CC#N | CC1CCC=C1CC#N | true | CCCC1CCCC1C | C1=CCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
116,079 | 2.5258 | 1.21149 | 0.86469 | 3.9528 | 79.82 | -0.2142 | 0.0318 | 0.246 | 1,371.0666 | 0.184929 | -420.447891 | -420.438798 | -420.437853 | -420.482091 | 34.218 | CCC1CNCC(=O)N1 | CCC1CNCC(=O)N1 | true | CCC1CCCC(C)C1 | O=C1CNCCN1 | 128.175 | 35.0914 | -0.5156 | 2 | 2 |
49,475 | 2.29007 | 1.5802 | 1.0972 | 5.4857 | 66.73 | -0.2534 | -0.0374 | 0.2159 | 1,064.931 | 0.09982 | -436.64588 | -436.63813 | -436.637186 | -436.678806 | 27.896 | O=CC1C2OC(C#N)C12 | N#CC1OC2C(C=O)C12 | false | CCC1CC2C(CC)C12 | C1OC2CC12 | 123.111 | 27.318 | -0.27772 | 3 | 0 |
74,427 | 2.58877 | 1.40071 | 1.06533 | 1.5319 | 89.09 | -0.225 | 0.0246 | 0.2495 | 1,239.2053 | 0.195117 | -367.216273 | -367.207375 | -367.206431 | -367.24934 | 35.019 | CC1=CC2(C)NC2CC1 | CC1=CC2(C)NC2CC1 | true | CC1CCC2CC2(C)C1 | C1=CC2NC2CC1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
89,717 | 2.78829 | 1.18519 | 1.15175 | 2.7982 | 79.26 | -0.2256 | 0.071 | 0.2966 | 1,228.2172 | 0.179929 | -424.201085 | -424.191533 | -424.190589 | -424.235184 | 36.617 | CC1CC2(CC2(C)O)O1 | CC1CC2(CC2(C)O)O1 | true | CC1CC2(C1)CC2(C)C | C1CC2(CC2)O1 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
120,908 | 3.183 | 0.91812 | 0.83103 | 1.4964 | 85.89 | -0.2442 | 0.0764 | 0.3205 | 1,520.1876 | 0.205593 | -388.261838 | -388.252247 | -388.251303 | -388.296427 | 36.472 | CCCC1CC2C(O)C12 | CCCC1CC2C(O)C12 | true | CCCC1CC2C(C)C12 | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
78,938 | 3.28083 | 1.62977 | 1.389 | 1.3464 | 81.72 | -0.214 | 0.085 | 0.299 | 1,018.0528 | 0.171453 | -365.928879 | -365.921306 | -365.920362 | -365.96036 | 30.956 | CC1C2C3C4C2N1C34C | CC1C2C3C4C2C4(C)N13 | false | CC1C2C3C1C1(C)C2C31 | C1C2C3C4C2N1C34 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
92,417 | 2.1236 | 1.68349 | 1.328 | 2.0066 | 73.02 | -0.2357 | -0.0428 | 0.1929 | 1,052.0121 | 0.146563 | -439.046159 | -439.037688 | -439.036744 | -439.079358 | 31.489 | CC1NC2COC12C=O | CC1NC2COC12C=O | true | CCC12CCC1CC2C | C1OC2CNC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
20,664 | 3.41256 | 2.31072 | 1.38945 | 2.6271 | 65.42 | -0.2602 | -0.0928 | 0.1675 | 826.3724 | 0.094693 | -394.745897 | -394.738844 | -394.737899 | -394.77721 | 25.727 | CC1=CN=NOC1=N | Cc1cnnoc1=N | false | CC1CCCCC1C | N=c1ccnno1 | 111.104 | 24.8897 | -0.14251 | 4 | 1 |
37,471 | 2.84719 | 1.64968 | 1.35944 | 1.2986 | 80.91 | -0.232 | 0.0832 | 0.3152 | 1,033.2505 | 0.185891 | -387.065187 | -387.057878 | -387.056933 | -387.096783 | 30.122 | C1C2C1C1OCCCC21 | C1COC2C(C1)C1CC12 | false | C1CCC2C(C1)C1CC21 | C1COC2C(C1)C1CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
127,863 | 2.52232 | 1.58289 | 0.97852 | 4.4041 | 81.93 | -0.1888 | -0.0261 | 0.1627 | 1,155.4308 | 0.125302 | -434.058028 | -434.049756 | -434.048812 | -434.090771 | 31.04 | CN=C1C=NNC=C1O | CN=c1cn[nH]cc1O | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 125.131 | 31.7395 | -0.3542 | 3 | 2 |
110,131 | 2.51608 | 1.14716 | 0.92698 | 4.6654 | 77.34 | -0.2541 | -0.0068 | 0.2473 | 1,338.1593 | 0.170168 | -440.281735 | -440.272157 | -440.271212 | -440.316267 | 34.81 | CCC1C(CO)N1C=O | CCC1C(CO)N1C=O | true | CCC1C(CC)C1CC | C1CN1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
22,605 | 2.901 | 1.24006 | 1.04592 | 1.9154 | 76.49 | -0.2301 | 0.0127 | 0.2428 | 1,184.0531 | 0.145342 | -439.009866 | -439.000712 | -438.999767 | -439.043342 | 34.625 | CC1C(=NO)C2CC12O | CC1C(=NO)C2CC12O | true | CCC1C(C)C2(C)CC12 | N=C1CC2CC12 | 127.143 | 31.4423 | 0.2173 | 3 | 2 |
46,019 | 5.06869 | 1.04767 | 0.88141 | 2.894 | 66.31 | -0.2661 | -0.064 | 0.202 | 1,197.8908 | 0.088911 | -452.76934 | -452.761483 | -452.760539 | -452.803051 | 27.337 | O=C1COC(=NC1)C#N | N#CC1=NCC(=O)CO1 | false | CCC1CCC(C)CC1 | O=C1CN=COC1 | 124.099 | 28.874 | -0.49222 | 4 | 0 |
24,380 | 3.52746 | 1.58431 | 1.10798 | 0.6732 | 79.12 | -0.2079 | 0.0228 | 0.2307 | 1,054.2294 | 0.139174 | -384.740801 | -384.734007 | -384.733062 | -384.771967 | 27.315 | C1C=CCC2=C1OC=C2 | C1=CCc2occc2C1 | false | C1CCC2CCCC2C1 | C1=CCc2occc2C1 | 120.151 | 35.256 | 1.9344 | 1 | 0 |
55,179 | 3.31425 | 1.32172 | 1.10204 | 3.8429 | 71.45 | -0.2321 | 0.0328 | 0.2649 | 1,111.6118 | 0.149058 | -439.083664 | -439.075622 | -439.074678 | -439.117525 | 30.445 | NC(=O)C1CC2COC12 | NC(=O)C1CC2COC21 | false | CC(C)C1CC2CCC21 | C1CC2OCC12 | 127.143 | 30.5314 | -0.4934 | 2 | 1 |
121,076 | 5.33539 | 0.70446 | 0.6433 | 4.5303 | 75.89 | -0.2369 | 0.0366 | 0.2735 | 1,689.4769 | 0.17196 | -440.329185 | -440.319863 | -440.318919 | -440.36399 | 33.928 | OCCC1CNC(=O)C1 | O=C1CC(CCO)CN1 | false | CCCC1CCC(C)C1 | O=C1CCCN1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
86,519 | 3.38205 | 1.01901 | 0.83001 | 5.8142 | 76.46 | -0.2658 | -0.0468 | 0.219 | 1,366.0904 | 0.135508 | -418.031655 | -418.022463 | -418.021519 | -418.066988 | 31.76 | CC1CN(C1)C(=O)C#N | CC1CN(C(=O)C#N)C1 | false | CCC(C)C1CC(C)C1 | C1CNC1 | 124.143 | 31.357 | -0.01172 | 2 | 0 |
27,569 | 3.68819 | 1.20705 | 0.91455 | 2.4707 | 84.74 | -0.2553 | -0.0607 | 0.1946 | 1,221.4387 | 0.112901 | -379.700354 | -379.692304 | -379.69136 | -379.733535 | 29.408 | CC1=CC(=NC=N1)C#C | C#Cc1cc(C)ncn1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 118.139 | 34.704 | 0.76632 | 2 | 0 |
93,048 | 2.30966 | 1.91303 | 1.1443 | 2.2754 | 80.92 | -0.214 | 0.011 | 0.225 | 1,093.4924 | 0.172397 | -403.12111 | -403.113132 | -403.112187 | -403.153551 | 30.952 | CN1CC=CC2OCC12 | CN1CC=CC2OCC21 | false | CC1CCCC2CCC12 | C1=CC2OCC2NC1 | 125.171 | 35.298 | 0.2554 | 2 | 0 |
17,135 | 5.03316 | 1.34118 | 1.28188 | 1.4937 | 67.89 | -0.2448 | 0.0812 | 0.326 | 1,021.7984 | 0.153273 | -384.903881 | -384.896043 | -384.895099 | -384.936444 | 28.85 | CC1CC(O1)C1CO1 | CC1CC(C2CO2)O1 | false | CC1CC(C2CC2)C1 | C1CC(C2CO2)O1 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
121,383 | 4.03466 | 0.84055 | 0.73458 | 1.0856 | 89.21 | -0.234 | 0.0307 | 0.2647 | 1,623.2725 | 0.206853 | -388.301273 | -388.291882 | -388.290938 | -388.335879 | 35.102 | COCC1CCCC=C1 | COCC1C=CCCC1 | false | CCCC1CCCCC1 | C1=CCCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
57,886 | 2.54329 | 1.26549 | 1.07629 | 3.3131 | 84.13 | -0.2331 | 0.031 | 0.2642 | 1,266.7781 | 0.192379 | -404.365912 | -404.355384 | -404.354439 | -404.401405 | 38.103 | CN(C)C(=O)C1(C)CC1 | CN(C)C(=O)C1(C)CC1 | true | CC(C)C(C)C1(C)CC1 | C1CC1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
45,972 | 3.06505 | 1.5059 | 1.17519 | 1.4073 | 62.57 | -0.2614 | -0.0544 | 0.207 | 1,000.5335 | 0.101837 | -473.850699 | -473.843395 | -473.842451 | -473.882819 | 27.199 | O=C1CNC(=O)C2OC12 | O=C1CNC(=O)C2OC12 | true | CC1CCC(C)C2CC12 | O=C1CNC(=O)C2OC12 | 127.099 | 26.6777 | -1.5473 | 3 | 1 |
117,459 | 6.26244 | 0.60952 | 0.59476 | 4.1727 | 71.71 | -0.2564 | -0.0301 | 0.2264 | 1,872.0313 | 0.144694 | -476.273009 | -476.262573 | -476.261628 | -476.311592 | 34.7 | CCNC(=O)OCC=O | CCNC(=O)OCC=O | true | CCCCC(C)CCC | 131.131 | 31.0887 | -0.0686 | 3 | 1 | |
73,033 | 2.86077 | 1.26601 | 1.08117 | 1.6568 | 80.28 | -0.2348 | 0.0816 | 0.3164 | 1,201.6713 | 0.170635 | -403.076719 | -403.068194 | -403.06725 | -403.10993 | 32.99 | OC12CCC1C2N1CC1 | OC12CCC1C2N1CC1 | true | CC12CCC1C2C1CC1 | C1CC2C1C2N1CC1 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
84,970 | 2.91755 | 1.41877 | 1.00005 | 5.3389 | 79.82 | -0.2294 | -0.0736 | 0.1557 | 1,165.1009 | 0.137496 | -418.05008 | -418.041872 | -418.040928 | -418.083374 | 30.928 | CC1NC(=N)C(=O)C=C1 | CC1C=CC(=O)C(=N)N1 | false | CC1CCC(C)C(C)C1 | N=C1NCC=CC1=O | 124.143 | 34.4714 | 0.08067 | 2 | 2 |
66,281 | 2.06396 | 1.6672 | 1.42157 | 3.7432 | 70.53 | -0.2498 | 0.007 | 0.2568 | 1,012.0366 | 0.124043 | -437.891591 | -437.883105 | -437.88216 | -437.92448 | 32.177 | OC1(CCNC1=O)C#C | C#CC1(O)CCNC1=O | false | CCC1(C)CCCC1C | O=C1CCCN1 | 125.127 | 31.4095 | -1.1294 | 2 | 2 |
72,061 | 2.53584 | 1.65126 | 1.28612 | 1.1763 | 73.41 | -0.2245 | 0.0265 | 0.251 | 998.0432 | 0.110861 | -420.514666 | -420.507012 | -420.506068 | -420.546559 | 30.059 | OC12CC3OC1C23C#C | C#CC12C3CC1(O)C2O3 | false | CCC12C3CC1C2(C)C3 | C1C2OC3C1C23 | 122.123 | 29.4938 | -0.4782 | 2 | 1 |
111,486 | 2.83546 | 1.46012 | 1.0817 | 4.7845 | 71.19 | -0.2449 | -0.0271 | 0.2178 | 1,112.6568 | 0.148996 | -439.087389 | -439.079512 | -439.078568 | -439.119959 | 30.557 | OCC1C2NC2CC1=O | O=C1CC2NC2C1CO | false | CCC1C(C)CC2CC21 | O=C1CC2NC2C1 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
77,084 | 2.96097 | 1.11779 | 0.99664 | 4.3287 | 75.92 | -0.2288 | -0.0202 | 0.2087 | 1,274.5353 | 0.168008 | -440.271713 | -440.26171 | -440.260765 | -440.306592 | 36.799 | CC1(C)NC(C=O)C1O | CC1(C)NC(C=O)C1O | true | CCC1CC(C)(C)C1C | C1CNC1 | 129.159 | 33.0735 | -0.7034 | 3 | 2 |
64,058 | 2.3445 | 1.84185 | 1.34406 | 1.4328 | 64.77 | -0.2733 | -0.0379 | 0.2354 | 969.9777 | 0.12369 | -475.06711 | -475.058916 | -475.057972 | -475.099583 | 30.908 | CC1(O)CN=COC1=O | CC1(O)CN=COC1=O | true | CC1CCCCC1(C)C | O=C1CCN=CO1 | 129.115 | 30.0748 | -0.6775 | 4 | 1 |
68,163 | 3.40514 | 1.43104 | 1.21232 | 2.6741 | 75.37 | -0.2417 | -0.0144 | 0.2273 | 1,065.8398 | 0.159102 | -423.039811 | -423.031722 | -423.030778 | -423.072538 | 31.544 | CC12CC(C1)C(=O)CO2 | CC12CC(C1)C(=O)CO2 | true | CC1CCC2(C)CC1C2 | O=C1COC2CC1C2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
55,105 | 4.51371 | 0.88628 | 0.84946 | 3.4011 | 80.86 | -0.2415 | 0.0297 | 0.2712 | 1,422.2673 | 0.170804 | -403.161267 | -403.151941 | -403.150997 | -403.196712 | 34.468 | NC(=O)C1CC2(CC2)C1 | NC(=O)C1CC2(CC2)C1 | true | CC(C)C1CC2(CC2)C1 | C1CC2(C1)CC2 | 125.171 | 33.5854 | 0.6619 | 1 | 1 |
96,733 | 1.87237 | 1.36854 | 0.85118 | 4.3245 | 78.13 | -0.2551 | -0.0163 | 0.2389 | 1,364.0725 | 0.145518 | -439.098073 | -439.088388 | -439.087444 | -439.134 | 33.368 | CN=C(OC=O)C1CC1 | CN=C(OC=O)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 127.143 | 33.232 | 0.5977 | 3 | 0 |
60,912 | 3.31277 | 1.06992 | 0.88226 | 3.8781 | 74.02 | -0.2463 | -0.0195 | 0.2269 | 1,323.7847 | 0.146898 | -439.114881 | -439.10565 | -439.104706 | -439.150662 | 31.746 | CC(C=O)C1=NCCO1 | CC(C=O)C1=NCCO1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 127.143 | 33.482 | 0.2501 | 3 | 0 |
75,285 | 2.96276 | 1.70559 | 1.31639 | 1.623 | 79.68 | -0.2163 | 0.0146 | 0.2308 | 1,019.7017 | 0.160787 | -385.862872 | -385.855529 | -385.854585 | -385.894364 | 29.723 | CC1=CCC2C3OC1C23 | CC1=CCC2C3OC1C23 | true | CC1CCC2C3CC1C23 | C1=CC2OC3C(C1)C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
4,801 | 4.80484 | 1.51968 | 1.163 | 2.0757 | 59.89 | -0.1832 | 0.0565 | 0.2396 | 969.1998 | 0.107953 | -415.891105 | -415.88347 | -415.882526 | -415.923024 | 27.667 | COC1=NC(O)=CN1 | COc1nc(O)c[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 114.104 | 26.8045 | 0.1239 | 3 | 2 |
95,992 | 2.20484 | 1.73402 | 1.13599 | 3.8744 | 67.23 | -0.2457 | 0.0142 | 0.2599 | 1,083.3901 | 0.148569 | -476.262403 | -476.25381 | -476.252866 | -476.296363 | 32.354 | NC(=O)C1OCCC1O | NC(=O)C1OCCC1O | true | CC(C)C1CCCC1C | C1CCOC1 | 131.131 | 29.5582 | -1.3785 | 3 | 2 |
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